Citrulline, (+-)-

HCID 833

Basic information

CAS
13594-51-9
Standard SMILES
NC(=O)NCCCC(N)C(=O)O
InChIKey
RHGKLRLOHDJJDR-UHFFFAOYSA-N
Molecular formula
C6H13N3O3
Average molar mass
175.19 g/mol
Monoisotopic mass
175.09569128

Overview

Citrulline is the parent compound of the citrulline class consisting of ornithine having a carbamoyl group at the N5-position. It has a role as a hapten and a Daphnia magna metabolite. It is a conjugate acid of a citrullinate.

Names & identifiers

Preferred name
Citrulline, (+-)-
IUPAC
2-amino-5-(carbamoylamino)pentanoic acid
English name
H-D-Cit-OH
Molecular formula
C6H13N3O3
Molecular weight
175.19

Names & synonyms

DL-CitrullineDL-2-Amino-5-ureidovaleric acid1OYO2NV4NMDL-Ornithine, N5-(aminocarbonyl)-NSC-46711EINECS 211-012-2NSC 46711NORVALINE, 5-((AMINOCARBONYL)AMINO)-Citrulline, (+-)-RefChem:5774882-azaniumyl-5-(carbamoylamino)pentanoate627-77-0
Show more names
D-CITRULLINE(R)-2-AMINO-5-UREIDOPENTANOIC ACIDC6H13N3O3H-D-Cit-OHD-CITRULLINH-D-CITRULLINEH-D-ORN(CONH2)-OHD-Citrulline ,99%D-Orn(carbamoyl)-OHD-Citrulline >=99.0%
2-Amino-5-ureidopentanoic acidCitrullin2-amino-5-(carbamoylamino)pentanoic acidOrnithine, N5-carbamoyl-, DL-CITRULLINE, (DL)Citrulline,(l)2-amino-5-ureido-pentanoic acid.delta.-Ureidonorvaline

Database identifiers

CAS
13594-51-9、372-75-8、627-77-0
PubChem CID
833
DTXSID
DTXSID40861910
ChEBI
CHEBI:18211
UNII
1OYO2NV4NM
EC Number
211-012-2
Nikkaji
J3.054.119G

Properties

Computed structural properties

XLogP
-4.3
Topological polar surface area
118 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
4
Rotatable bonds
5
Heavy atoms
12

Physicochemical properties

Melting point
220 · 220-221°C
Boiling point
386.7 · 386.7±42.0 °C(Predicted)
Density
1.289 · 1.289±0.06 g/cm3(Predicted)
storage temp.
-20 °C · -20°C
pka
2.51 · 2.51±0.24(Predicted)
form
powder

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.

Not Classified

Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationChemical: DL-Ornithine, N5-(aminocarbonyl)-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesNot Classified

Toxicology

Toxicity Summary · 1 item

L-citrulline is converted to L-arginine by argininosuccinate synthase. L-arginine is in turn responsible for citrulline's therapeutic affects. Many of L-arginine's activities, including its possible anti-atherogenic actions, may be accounted for by its role as the precursor to nitric oxide or NO. NO is produced by all tissues of the body and plays very important roles in the cardiovascular system, immune system and nervous system. NO is formed from L-arginine via the enzyme nitric oxide synthase or synthetase (NOS), and the effects of NO are mainly mediated by 3',5' -cyclic guanylate or cyclic GMP. NO activates the enzyme guanylate cyclase, which catalyzes the synthesis of cyclic GMP from guanosine triphosphate or GTP. Cyclic GMP is converted to guanylic acid via the enzyme cyclic GMP phosphodiesterase. <br/><br/>NOS is a heme-containing enzyme with some sequences similar to cytochrome P-450 reductase. Several isoforms of NOS exist, two of which are constitutive and one of which is inducible by immunological stimuli. The constitutive NOS found in the vascular endothelium is designated eNOS and that present in the brain, spinal cord and peripheral nervous system is designated nNOS. The form of NOS induced by immunological or inflammatory stimuli is known as iNOS. iNOS may be expressed constitutively in select tissues such as lung epithelium. <br/><br/>All the nitric oxide synthases use NADPH (reduced nicotinamide adenine dinucleotide phosphate) and oxygen (O<sub>2</sub>) as cosubstrates, as well as the cofactors FAD (flavin adenine dinucleotide), FMN (flavin mononucleotide), tetrahydrobiopterin and heme. Interestingly, ascorbic acid appears to enhance NOS activity by increasing intracellular tetrahydrobiopterin. eNOS and nNOS synthesize NO in response to an increased concentration of calcium ions or in some cases in response to calcium-independent stimuli, such as shear stress. <i>In vitro</i> studies of NOS indicate that the Km of the enzyme for L-arginine is in the micromolar range. The concentration of L-arginine in endothelial cells, as well as in other cells, and in plasma is in the millimolar range. What this means is that, under physiological conditions, NOS is saturated with its L-arginine substrate. In other words, L-arginine would not be expected to be rate-limiting for the enzyme, and it would not appear that supraphysiological levels of L-arginine which could occur with oral supplementation of the amino acid would make any difference with regard to NO production. The reaction would appear to have reached its maximum level. However, <i>in vivo</i> studies have demonstrated that, under certain conditions, e.g. hypercholesterolemia, L-arginine could enhance endothelial-dependent vasodilation and NO production.

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
Storage Class
11 - Combustible Solids

Chemistry & industry

Uses & manufacturing

UsesUsed for nutritional supplementation, also for treating dietary shortage or imbalance.

Suppliers100 total

北京华美互利生物化工010-56205725 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
江苏生康迈翔科技有限公司18217475093 · [email protected]
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]

Additional notes

DefinitionChEBI: D-citrulline is a citrulline. It is an enantiomer of a L-citrulline.

Related reactions

4 records

Compound notes

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